PubChemLite - Schembl6699105 (C30H36ClN3O8)

Structural Information

Molecular Formula

SMILES

COCOCC1(CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl)COCOC

InChI

InChI=1S/C30H36ClN3O8/c1-37-19-40-17-30(18-41-20-38-2)16-34-15-25(29(36)32-13-21-3-5-23(31)6-4-21)28(35)24-11-22(12-26(42-30)27(24)34)14-33-7-9-39-10-8-33/h3-6,11-12,15H,7-10,13-14,16-20H2,1-2H3,(H,32,36)

InChIKey

VXCMDXKVDBJSJH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3,3-bis(methoxymethoxymethyl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	602.22638	240.8
[M+Na]+	624.20832	243.6
[M-H]-	600.21182	247.8
[M+NH4]+	619.25292	241.4
[M+K]+	640.18226	242.9
[M+H-H2O]+	584.21636	226.8
[M+HCOO]-	646.21730	245.1
[M+CH3COO]-	660.23295	260.9
[M+Na-2H]-	622.19377	242.4
[M]+	601.21855	250.1
[M]-	601.21965	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.22638

240.8

[M+Na]+

624.20832

243.6

[M-H]-

600.21182

247.8

[M+NH4]+

619.25292

241.4

[M+K]+

640.18226

242.9

[M+H-H2O]+

584.21636

226.8

[M+HCOO]-

646.21730

245.1

[M+CH3COO]-

660.23295

260.9

[M+Na-2H]-

622.19377

242.4

[M]+

601.21855

250.1

[M]-

601.21965

250.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6699105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe